[
  {
    "molid": "mol28653",
    "smiles": "NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1",
        "std_free_energy": -5.616360187530518,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1",
        "std_free_energy": -0.892602264881134,
        "relative_population": 0.3740281602978198
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc(S(N)(=O)=O)cc(Cl)c1Cl",
        "std_free_energy": -1.407576560974121,
        "relative_population": 0.6259718397021802
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc(Cl)c(Cl)c(S([NH-])(=O)=O)c1",
        "std_free_energy": 2.369513750076294,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.175,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]